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S-states of helium-like ions

Evgeny Z. Liverts
Organization: Hebrew University, Jerusalem
Department: Racah Institute of Physics
Nir Barnea
Organization: Hebrew University, Jerusalem
Department: Racah Institute of Physics
Journal / Anthology

Computer Physics Communications
Year: 2011
Volume: 182
Issue: 9
Page range: 1790-1795

A simple Mathematica (version 7) code for computing S-state energies and wave functions of two-electron (helium-like) ions is presented. The elegant technique derived from the classical papers of Pekeris (1958, 1959, 1962, 1965, 1971) [13] is applied. The basis functions are composed of the Laguerre functions. The method is based on the perimetric coordinates and specific properties of the Laguerre polynomials. Direct solution of the generalized eigenvalues and eigenvectors problem is used, distinct from the Pekeris works. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of the results and computation times depend on the basis size. The ground state and the lowest triplet state energies can be computed with a precision of 12 and 14 significant figures, respectively. The accuracy of the higher excited states calculations is slightly worse. The resultant wave functions have a simple analytical form, that enables calculation of expectation values for arbitrary physical operators without any difficulties. Only three natural parameters are required in the input. The above Mathematica code is simpler than the earlier version (Liverts and Barnea, 2010 [4]). At the same time, it is faster and more accurate.